Mrv1652307152023352D          

 24 26  0  0  0  0            999 V2000
10000.075710000.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5030 9999.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.507110002.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2235 9999.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.934410001.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2235 9997.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.650110001.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3698 9998.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.219610001.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.505110001.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.790610001.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.790510000.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.505010000.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.219610000.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6505 9999.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9359 9998.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9359 9997.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6504 9997.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0760 9999.1750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.3615 9998.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3615 9997.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0760 9997.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7905 9997.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7905 9998.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 12  1  0  0  0  0
 10  3  1  0  0  0  0
  9  5  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 23 24  1  0  0  0  0
 19  1  1  6  0  0  0
 24  2  1  0  0  0  0
 20 15  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003601

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(O)C=C(C[C@@H]2N(C)CCC3=CC(OC)=C(O)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1

> <INCHI_KEY>
BHLYRWXGMIUIHG-HNNXBMFYSA-N

> <FORMULA>
C19H23NO4

> <MOLECULAR_WEIGHT>
329.3902

> <EXACT_MASS>
329.162708229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.14650233241288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.1049593069999997

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.36995691314734

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.763064568264014

> <JCHEM_PKA_STRONGEST_BASIC>
7.810592585816691

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
93.83630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+,-)-reticuline

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003601

> <GENERIC_NAME>
(S)-Reticuline

> <SYNONYMS>
(+)-Reticuline; d-Reticuline; L-(+)-Reticuline; Reticulin; Reticuline; S-(+)-Reticuline

$$$$